2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one

C22H22N4O2 — CID 136895970

IUPAC2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCN2CCCC(c3nc4ccccc4o3)C2)nc2ccccc12
InChIInChI=1S/C22H22N4O2/c27-21-16-7-1-2-8-17(16)23-20(25-21)11-13-26-12-5-6-15(14-26)22-24-18-9-3-4-10-19(18)28-22/h1-4,7-10,15H,5-6,11-14H2,(H,23,25,27)
InChIKeyMZAGTIINWNRUNK-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.49
Rot. Bonds4

About 2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one

2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 136895970) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID136895970
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCN2CCCC(c3nc4ccccc4o3)C2)nc2ccccc12
InChIInChI=1S/C22H22N4O2/c27-21-16-7-1-2-8-17(16)23-20(25-21)11-13-26-12-5-6-15(14-26)22-24-18-9-3-4-10-19(18)28-22/h1-4,7-10,15H,5-6,11-14H2,(H,23,25,27)
InChIKeyMZAGTIINWNRUNK-UHFFFAOYSA-N
XLogP3.49
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[3-(methylamino)piperidin-1-yl]ethyl]-3H-quinazolin-4-one;hydrochloride
CID 137136922
2-[1-(2-methoxyethyl)piperidin-3-yl]-1,3-benzoxazole
CID 86984025
2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136755534
2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 47060523
2-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136733737
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-[(3S)-1-[3-(1-methylpyrazol-4-yl)propyl]piperidin-3-yl]-1,3-benzoxazole
CID 95585766
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136563572
2-[(3S)-1-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-1,3-benzoxazole
CID 25373315
2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4,5-dichloropyridazin-3-one
CID 47028629
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]methanol
CID 110009367

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one (CID 136895970) is 2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one is O=c1[nH]c(CCN2CCCC(c3nc4ccccc4o3)C2)nc2ccccc12.
What is the InChIKey of 2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is MZAGTIINWNRUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c27-21-16-7-1-2-8-17(16)23-20(25-21)11-13-26-12-5-6-15(14-26)22-24-18-9-3-4-10-19(18)28-22/h1-4,7-10,15H,5-6,11-14H2,(H,23,25,27).
What are the key properties of 2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one?
2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 374.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136895970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).